4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline

C17H16FN3O — CID 141149525

IUPAC4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline
SMILESNc1ccc(Oc2ccncc2C#CCN2CCC2)c(F)c1
InChIInChI=1S/C17H16FN3O/c18-15-11-14(19)4-5-17(15)22-16-6-7-20-12-13(16)3-1-8-21-9-2-10-21/h4-7,11-12H,2,8-10,19H2
InChIKeyQVBANGSVAUFEHC-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.65
Rot. Bonds3

About 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline

4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline (PubChem CID 141149525) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline
PubChem CID141149525
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline
SMILESNc1ccc(Oc2ccncc2C#CCN2CCC2)c(F)c1
InChIInChI=1S/C17H16FN3O/c18-15-11-14(19)4-5-17(15)22-16-6-7-20-12-13(16)3-1-8-21-9-2-10-21/h4-7,11-12H,2,8-10,19H2
InChIKeyQVBANGSVAUFEHC-UHFFFAOYSA-N
XLogP2.65
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline?
The IUPAC name of 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline (CID 141149525) is 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline.
What is the SMILES notation for 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline?
The canonical SMILES for 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline is Nc1ccc(Oc2ccncc2C#CCN2CCC2)c(F)c1.
What is the InChIKey of 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline?
The InChIKey is QVBANGSVAUFEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c18-15-11-14(19)4-5-17(15)22-16-6-7-20-12-13(16)3-1-8-21-9-2-10-21/h4-7,11-12H,2,8-10,19H2.
What are the key properties of 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline?
4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline has a molecular weight of 297.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(azetidin-1-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluoroaniline is sourced from PubChem (CID 141149525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).